5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylic acid

C23H16F4N4O2 — CID 118393229

IUPAC5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylic acid
SMILESCn1ccc(-c2cc(Nc3cc(C(=O)O)cnc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C23H16F4N4O2/c1-31-8-7-18(30-31)15-10-19(17(24)11-16(15)23(25,26)27)29-20-9-14(22(32)33)12-28-21(20)13-5-3-2-4-6-13/h2-12,29H,1H3,(H,32,33)
InChIKeyXDAOHQOIMZKLDA-UHFFFAOYSA-N
MW456.40 g/mol
LogP5.75
Rot. Bonds5

About 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylic acid

5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylic acid (PubChem CID 118393229) has the molecular formula C23H16F4N4O2 and a molecular weight of 456.40 g/mol. Its IUPAC name is 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylic acid
PubChem CID118393229
Molecular FormulaC23H16F4N4O2
Molecular Weight456.40 g/mol
Exact Mass456.12
IUPAC Name5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylic acid
SMILESCn1ccc(-c2cc(Nc3cc(C(=O)O)cnc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C23H16F4N4O2/c1-31-8-7-18(30-31)15-10-19(17(24)11-16(15)23(25,26)27)29-20-9-14(22(32)33)12-28-21(20)13-5-3-2-4-6-13/h2-12,29H,1H3,(H,32,33)
InChIKeyXDAOHQOIMZKLDA-UHFFFAOYSA-N
XLogP5.75
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-benzylphenylamino)-3-cyano-5-methylH-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791619
1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-hydroxy-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355889
2-fluoro-N-(5-(2-hydroxypropan-2-yl)-6''-phenyl-[2,3''-bipyridin]-5''-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393551
4-({[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2360683
Sodium 3-(5-carbamoylpyrazin-2-yl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 145964206
Sodium 3-(5-carbamoyl-2-pyridinyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 145966901
5-[[2-Fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid
CID 118393231
N-(6-(2-hydroxypropan-2-yl)-2-phenylpyridin-3-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393469
N-[6-(1,2-dihydroxyethyl)-2-phenylpyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118411509
5''-(2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamido)-6''-phenyl-[2,3''-bipyridine]-5-carboxylic acid
CID 118411513
2-cyano-4-(1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)benzoic acid
CID 134609921
US20230271931, Example 44
CID 135150700

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylic acid?
The IUPAC name of 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylic acid (CID 118393229) is 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylic acid is Cn1ccc(-c2cc(Nc3cc(C(=O)O)cnc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylic acid?
The InChIKey is XDAOHQOIMZKLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4O2/c1-31-8-7-18(30-31)15-10-19(17(24)11-16(15)23(25,26)27)29-20-9-14(22(32)33)12-28-21(20)13-5-3-2-4-6-13/h2-12,29H,1H3,(H,32,33).
What are the key properties of 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylic acid?
5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylic acid has a molecular weight of 456.40 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylic acid is sourced from PubChem (CID 118393229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).